Molecule card · MolClass #30653

26731880

26731880: 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: 26731880Antifungal Pump Inhibitors · compound_name
MolClass ID: 30653
InChIKey: HNDBWQVNHAAPRA-HNNXBMFYSA-N
Canonical SMILES: CC(C)C(CO)Nc2nc(Nc1ccc(c(c1)C(=O)O)Cl)c3ncn(C(C)C)c3(n2)
Standard InChI: InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-14(21)13(7-12)19(29)30/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
Stored Murcko scaffold: n1cnc(Nc2ccccc2)c3nc[nH]c13

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 01136#865
6604931#9783
85147299#27460
26731886#28034
26731782#30319
AZM148#92168
AZM251#92259

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.905 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.896; 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 · 26731880