Molecule card · MolClass #32490

49729250

49729250: 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: 49729250Antifungal Pump Inhibitors · compound_name
MolClass ID: 32490
InChIKey: ZVZDJNHUPNVDIO-DFQSSKMNSA-N
Canonical SMILES: CCC(C)C(CNC(CCCCNC)CNC)NCC1CCCC1
Standard InChI: InChI=1S/C20H44N4/c1-5-17(2)20(24-14-18-10-6-7-11-18)16-23-19(15-22-4)12-8-9-13-21-3/h17-24H,5-16H2,1-4H3/t17-,19+,20+/m0/s1
Stored Murcko scaffold: C1CCCC1

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 00330#64
Dinoprost trometamol#1694
287-92-3#5457
52-52-8#5914
96-37-7#6840
2562-38-1#7562
104766#9655
2121611#11618
2121613#11621
3214392#11705
1000028#11828
1918645#18499
11532972#29757
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O.COC(N)(CO)CO#155389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.337; 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 · 49729250