Molecule card · MolClass #26415

26728032

26728032: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 26728032Antifungal Pump Inhibitors · compound_name
MolClass ID: 26415
InChIKey: MKGQZKXZWZMTPE-IJLUTSLNSA-N
Canonical SMILES: C#CCOC1CC(OC1(CO))n3cnc2c(O)nc(NC(=O)C(C)C)nc23
Standard InChI: InChI=1S/C17H21N5O5/c1-4-5-26-10-6-12(27-11(10)7-23)22-8-18-13-14(22)19-17(21-16(13)25)20-15(24)9(2)3/h1,8-12,23H,5-7H2,2-3H3,(H2,19,20,21,24,25)/t10-,11-,12-/m1/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OCCC3)c1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00702#110
LOPAC 00015#116
LOPAC 00016#133
LOPAC 00011#192
LOPAC 00014#248
LOPAC 00029#307
LOPAC 00858#374
LOPAC 00010#419
LOPAC 00958#575
LOPAC 01046#688
LOPAC 00050#690
LOPAC 00052#691
LOPAC 01337#744
LOPAC 00464#1110
N6-methyladenosine#1480
Thioguanosine#1525
Adenosine 5'-monophosphate monohydrate#1563
Vidarabine#1795
3868-31-3#2544
73-03-0#3255

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.481; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 26728032